# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:58:34 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(CCCc5ccccc5)n4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 IZ5  IZ5  N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide  ligand  70  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IZ5
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IZ5  C1    C  CH1   0  -0.616  18.9949  16.9897  81.3404
 IZ5  C2    C  CH2   0  -0.562  20.1449  17.8233  80.7844
 IZ5  C3    C  C     0   0.580  21.4455  17.1829  81.2158
 IZ5  N4    N  NC1   0  -0.792  21.2305  15.8747  81.5673
 IZ5  S5    S  S     0   1.424  19.6691  15.3070  81.3216
 IZ5  O6    O  OS    0  -0.633  19.2579  14.5167  82.4649
 IZ5  O7    O  OS    0  -0.626  19.5536  14.7194  80.0003
 IZ5  O9    O  O     0  -0.420  22.5244  17.7200  81.2417
 IZ5  C11   C  CR6   0   0.173  17.6718  17.0594  80.6451
 IZ5  C12   C  CR16  0  -0.282  17.5614  17.0599  79.2574
 IZ5  C13   C  CR16  0  -0.260  16.3151  17.1362  78.6601
 IZ5  C14   C  CR6   0   0.102  15.1523  17.2106  79.4221
 IZ5  C15   C  CR16  0  -0.292  15.2674  17.1941  80.8076
 IZ5  C16   C  CR16  0  -0.280  16.5125  17.1159  81.4121
 IZ5  C21   C  CH2   0  -0.500  13.8142  17.3857  78.7657
 IZ5  C22   C  CH1   0  -0.205  13.4427  18.8764  78.6651
 IZ5  N45   N  NC1   0  -0.715  12.1481  18.9614  77.9953
 IZ5  S1    S  S     0   1.391  11.2583  20.3484  78.0856
 IZ5  O1    O  OS    0  -0.649  10.0207  20.0713  77.3779
 IZ5  O2    O  OS    0  -0.651  11.2347  20.7401  79.4844
 IZ5  C23   C  CR5   0   0.162  15.7453  20.4382  76.3888
 IZ5  C4    C  CR15  0  -0.131  16.2651  20.8894  77.5708
 IZ5  N11   N  N     0  -0.449  14.6528  19.6554  76.6411
 IZ5  C25   C  CR5   0   0.476  14.5040  19.6471  77.9405
 IZ5  N13   N  NR15  0  -0.603  15.4577  20.3777  78.5466
 IZ5  C24   C  CR16  0  -0.212  13.7794  23.3252  77.1099
 IZ5  C26   C  CR16  0  -0.389  13.6368  23.4068  75.7338
 IZ5  C7    C  CR16  0  -0.246  13.0250  22.4247  77.8483
 IZ5  C8    C  CR6   0  -0.174  12.1357  21.5972  77.1811
 IZ5  C9    C  CR16  0  -0.396  11.9675  21.6557  75.8048
 IZ5  C10   C  CR6   0   0.541  12.7299  22.5710  75.1105
 IZ5  C17   C  CR16  0  -0.238  17.0650  14.9774  73.6520
 IZ5  C18   C  CR16  0  -0.275  18.0345  14.8521  72.6644
 IZ5  C19   C  CR16  0  -0.239  18.8677  15.9271  72.3854
 IZ5  C20   C  CR16  0  -0.318  18.7317  17.1177  73.0887
 IZ5  C27   C  CR6   0   0.146  17.7645  17.2564  74.0813
 IZ5  C6    C  CR16  0  -0.310  16.9340  16.1694  74.3506
 IZ5  F1    F  F     0  -0.310  12.5862  22.6492  73.7804
 IZ5  C30   C  CH2   0  -0.419  16.4742  19.4129  74.2109
 IZ5  C29   C  CH2   0  -0.514  17.5831  18.5529  74.8175
 IZ5  H1    H  HCH1  0   0.369  18.8691  17.2142  82.4024
 IZ5  H2C1  H  HCH2  0   0.316  20.1397  17.8603  79.6932
 IZ5  H2C2  H  HCH2  0   0.330  20.0885  18.8483  81.1468
 IZ5  H4    H  HNC1  0   0.450  21.9896  15.2382  81.7889
 IZ5  H12   H  HCR6  0   0.257  18.4408  17.0105  78.6289
 IZ5  H16   H  HCR6  0   0.265  16.5825  17.1111  82.4930
 IZ5  H13   H  HCR6  0   0.246  16.2420  17.1483  77.5796
 IZ5  H15   H  HCR6  0   0.259  14.3789  17.2465  81.4252
 IZ5  H211  H  HCH2  0   0.261  13.8311  16.9599  77.7599
 IZ5  H212  H  HCH2  0   0.276  13.0345  16.8725  79.3307
 IZ5  H22   H  HCH1  0   0.297  13.3256  19.2671  79.6780
 IZ5  H45   H  HNC1  0   0.414  12.1696  18.5932  77.0479
 IZ5  HA    H  HCR5  0   0.278  17.1105  21.5191  77.7909
 IZ5  H5C1  H  HCH2  0   0.242  15.4759  21.2964  74.4655
 IZ5  H5C2  H  HCH2  0   0.232  17.1309  21.3011  75.0341
 IZ5  HB    H  HNR5  0   0.409  15.5656  20.5213  79.5381
 IZ5  H24   H  HCR6  0   0.280  14.4816  23.9740  77.6144
 IZ5  H26   H  HCR6  0   0.292  14.2212  24.1074  75.1524
 IZ5  H7    H  HCR6  0   0.288  13.1380  22.3770  78.9217
 IZ5  H9    H  HCR6  0   0.301  11.2724  21.0137  75.2798
 IZ5  H301  H  HCH2  0   0.225  15.5489  18.8333  74.1650
 IZ5  H302  H  HCH2  0   0.233  16.7347  19.6671  73.1801
 IZ5  H18   H  HCR6  0   0.252  18.1405  13.9231  72.1191
 IZ5  H6    H  HCR6  0   0.238  16.1742  16.2566  75.1197
 IZ5  H19   H  HCR6  0   0.253  19.6278  15.8399  71.6195
 IZ5  H20   H  HCR6  0   0.245  19.3907  17.9489  72.8646
 IZ5  H291  H  HCH2  0   0.241  17.3428  18.3510  75.8650
 IZ5  H292  H  HCH2  0   0.237  18.5192  19.1180  74.8202
 IZ5  C5    C  CH2   0  -0.526  16.2204  20.6971  75.0000
 IZ5  H17   H  HCR6  0   0.253  16.4118  14.1447  73.8807

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 IZ5  C1   C2    single    1.525  0.020  1.525
 IZ5  C1   S5    single    1.813  0.020  1.813
 IZ5  C1   C11   single    1.496  0.020  1.496
 IZ5  C2   C3    single    1.513  0.020  1.513
 IZ5  C3   N4    single    1.372  0.020  1.372
 IZ5  C3   O9    double    1.206  0.020  1.206
 IZ5  N4   S5    single    1.679  0.020  1.679
 IZ5  S5   O6    double    1.449  0.020  1.449
 IZ5  S5   O7    double    1.451  0.020  1.451
 IZ5  C11  C12   aromatic  1.392  0.020  1.392
 IZ5  C11  C16   aromatic  1.391  0.020  1.391
 IZ5  C12  C13   aromatic  1.384  0.020  1.384
 IZ5  C13  C14   aromatic  1.392  0.020  1.392
 IZ5  C14  C15   aromatic  1.390  0.020  1.390
 IZ5  C14  C21   single    1.501  0.020  1.501
 IZ5  C15  C16   aromatic  1.386  0.020  1.386
 IZ5  C21  C22   single    1.540  0.020  1.540
 IZ5  C22  N45   single    1.460  0.020  1.460
 IZ5  C22  C25   single    1.498  0.020  1.498
 IZ5  N45  S1    single    1.650  0.020  1.650
 IZ5  S1   O1    double    1.452  0.020  1.452
 IZ5  S1   O2    double    1.453  0.020  1.453
 IZ5  S1   C8    single    1.774  0.020  1.774
 IZ5  C23  C4    aromatic  1.368  0.020  1.368
 IZ5  C23  N11   aromatic  1.368  0.020  1.368
 IZ5  C23  C5    single    1.490  0.020  1.490
 IZ5  C4   N13   aromatic  1.366  0.020  1.366
 IZ5  N11  C25   aromatic  1.308  0.020  1.308
 IZ5  C25  N13   aromatic  1.346  0.020  1.346
 IZ5  C24  C26   aromatic  1.386  0.020  1.386
 IZ5  C24  C7    aromatic  1.388  0.020  1.388
 IZ5  C26  C10   aromatic  1.382  0.020  1.382
 IZ5  C7   C8    aromatic  1.386  0.020  1.386
 IZ5  C8   C9    aromatic  1.388  0.020  1.388
 IZ5  C9   C10   aromatic  1.379  0.020  1.379
 IZ5  C10  F1    single    1.340  0.020  1.340
 IZ5  C5   C30   single    1.529  0.020  1.529
 IZ5  C17  C18   aromatic  1.390  0.020  1.390
 IZ5  C17  C6    aromatic  1.388  0.020  1.388
 IZ5  C18  C19   aromatic  1.388  0.020  1.388
 IZ5  C19  C20   aromatic  1.389  0.020  1.389
 IZ5  C20  C27   aromatic  1.393  0.020  1.393
 IZ5  C27  C6    aromatic  1.394  0.020  1.394
 IZ5  C27  C29   single    1.502  0.020  1.502
 IZ5  C30  C29   single    1.529  0.020  1.529
 IZ5  C1   H1    single    0.970  0.020  1.090
 IZ5  C2   H2C1  single    0.970  0.020  1.090
 IZ5  C2   H2C2  single    0.970  0.020  1.090
 IZ5  N4   H4    single    0.860  0.020  1.020
 IZ5  C12  H12   single    0.930  0.020  1.080
 IZ5  C16  H16   single    0.930  0.020  1.080
 IZ5  C13  H13   single    0.930  0.020  1.080
 IZ5  C15  H15   single    0.930  0.020  1.080
 IZ5  C21  H211  single    0.970  0.020  1.090
 IZ5  C21  H212  single    0.970  0.020  1.090
 IZ5  C22  H22   single    0.970  0.020  1.090
 IZ5  N45  H45   single    0.890  0.020  1.040
 IZ5  C4   HA    single    0.930  0.020  1.080
 IZ5  C5   H5C1  single    0.970  0.020  1.090
 IZ5  C5   H5C2  single    0.970  0.020  1.090
 IZ5  N13  HB    single    0.860  0.020  1.020
 IZ5  C24  H24   single    0.930  0.020  1.080
 IZ5  C26  H26   single    0.930  0.020  1.080
 IZ5  C7   H7    single    0.930  0.020  1.080
 IZ5  C9   H9    single    0.930  0.020  1.080
 IZ5  C30  H301  single    0.970  0.020  1.090
 IZ5  C30  H302  single    0.970  0.020  1.090
 IZ5  C17  H17   single    0.930  0.020  1.080
 IZ5  C18  H18   single    0.930  0.020  1.080
 IZ5  C6   H6    single    0.930  0.020  1.080
 IZ5  C19  H19   single    0.930  0.020  1.080
 IZ5  C20  H20   single    0.930  0.020  1.080
 IZ5  C29  H291  single    0.970  0.020  1.090
 IZ5  C29  H292  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IZ5  H1    C1   C11   109.89  3.000
 IZ5  H1    C1   S5    104.10  3.000
 IZ5  C11   C1   S5    111.55  3.000
 IZ5  H1    C1   C2    109.20  3.000
 IZ5  C11   C1   C2    118.15  3.000
 IZ5  S5    C1   C2    102.89  3.000
 IZ5  H2C2  C2   H2C1  107.49  3.000
 IZ5  H2C2  C2   C3    110.38  3.000
 IZ5  H2C1  C2   C3    107.67  3.000
 IZ5  H2C2  C2   C1    110.74  3.000
 IZ5  H2C1  C2   C1    112.29  3.000
 IZ5  C3    C2   C1    108.23  3.000
 IZ5  O9    C3   N4    124.04  3.000
 IZ5  O9    C3   C2    125.95  3.000
 IZ5  N4    C3   C2    110.01  3.000
 IZ5  H4    N4   S5    121.02  3.000
 IZ5  H4    N4   C3    122.46  3.000
 IZ5  S5    N4   C3    115.51  3.000
 IZ5  O7    S5   O6    118.36  3.000
 IZ5  O7    S5   N4    110.13  3.000
 IZ5  O6    S5   N4    109.43  3.000
 IZ5  O7    S5   C1    110.84  3.000
 IZ5  O6    S5   C1    113.11  3.000
 IZ5  N4    S5   C1     91.75  3.000
 IZ5  C16   C11  C12   118.91  3.000
 IZ5  C16   C11  C1    118.85  3.000
 IZ5  C12   C11  C1    122.23  3.000
 IZ5  H12   C12  C13   118.93  3.000
 IZ5  H12   C12  C11   120.96  3.000
 IZ5  C13   C12  C11   120.11  3.000
 IZ5  H13   C13  C14   119.28  3.000
 IZ5  H13   C13  C12   119.46  3.000
 IZ5  C14   C13  C12   121.25  3.000
 IZ5  C21   C14  C15   120.73  3.000
 IZ5  C21   C14  C13   120.77  3.000
 IZ5  C15   C14  C13   118.40  3.000
 IZ5  H15   C15  C16   119.39  3.000
 IZ5  H15   C15  C14   119.98  3.000
 IZ5  C16   C15  C14   120.63  3.000
 IZ5  H16   C16  C15   119.56  3.000
 IZ5  H16   C16  C11   119.75  3.000
 IZ5  C15   C16  C11   120.69  3.000
 IZ5  H212  C21  H211  107.73  3.000
 IZ5  H212  C21  C22   108.47  3.000
 IZ5  H211  C21  C22   108.72  3.000
 IZ5  H212  C21  C14   110.84  3.000
 IZ5  H211  C21  C14   110.09  3.000
 IZ5  C22   C21  C14   110.90  3.000
 IZ5  H22   C22  C25   109.91  3.000
 IZ5  H22   C22  N45   108.03  3.000
 IZ5  C25   C22  N45   112.10  3.000
 IZ5  H22   C22  C21   108.16  3.000
 IZ5  C25   C22  C21   111.02  3.000
 IZ5  N45   C22  C21   107.48  3.000
 IZ5  H45   N45  S1    111.52  3.000
 IZ5  H45   N45  C22   112.81  3.000
 IZ5  S1    N45  C22   120.13  3.000
 IZ5  C8    S1   O2    108.01  3.000
 IZ5  C8    S1   O1    107.90  3.000
 IZ5  O2    S1   O1    120.45  3.000
 IZ5  C8    S1   N45   107.28  3.000
 IZ5  O2    S1   N45   106.74  3.000
 IZ5  O1    S1   N45   105.81  3.000
 IZ5  C5    C23  N11   121.73  3.000
 IZ5  C5    C23  C4    128.81  3.000
 IZ5  N11   C23  C4    109.45  3.000
 IZ5  HA    C4   N13   122.48  3.000
 IZ5  HA    C4   C23   131.90  3.000
 IZ5  N13   C4   C23   105.61  3.000
 IZ5  C25   N11  C23   106.13  3.000
 IZ5  N13   C25  N11   111.31  3.000
 IZ5  N13   C25  C22   124.30  3.000
 IZ5  N11   C25  C22   124.35  3.000
 IZ5  HB    N13  C25   126.62  3.000
 IZ5  HB    N13  C4    125.89  3.000
 IZ5  C25   N13  C4    107.49  3.000
 IZ5  H24   C24  C7    119.63  3.000
 IZ5  H24   C24  C26   119.66  3.000
 IZ5  C7    C24  C26   120.71  3.000
 IZ5  H26   C26  C10   120.26  3.000
 IZ5  H26   C26  C24   121.07  3.000
 IZ5  C10   C26  C24   118.67  3.000
 IZ5  H7    C7   C8    121.27  3.000
 IZ5  H7    C7   C24   120.03  3.000
 IZ5  C8    C7   C24   118.70  3.000
 IZ5  C9    C8   C7    122.00  3.000
 IZ5  C9    C8   S1    118.38  3.000
 IZ5  C7    C8   S1    119.49  3.000
 IZ5  H9    C9   C10   120.31  3.000
 IZ5  H9    C9   C8    122.27  3.000
 IZ5  C10   C9   C8    117.41  3.000
 IZ5  F1    C10  C9    118.64  3.000
 IZ5  F1    C10  C26   118.87  3.000
 IZ5  C9    C10  C26   122.50  3.000
 IZ5  H17   C17  C6    119.82  3.000
 IZ5  H17   C17  C18   120.11  3.000
 IZ5  C6    C17  C18   120.07  3.000
 IZ5  H18   C18  C19   120.29  3.000
 IZ5  H18   C18  C17   120.25  3.000
 IZ5  C19   C18  C17   119.45  3.000
 IZ5  H19   C19  C20   119.72  3.000
 IZ5  H19   C19  C18   120.08  3.000
 IZ5  C20   C19  C18   120.20  3.000
 IZ5  H20   C20  C27   119.54  3.000
 IZ5  H20   C20  C19   119.53  3.000
 IZ5  C27   C20  C19   120.93  3.000
 IZ5  C29   C27  C6    120.42  3.000
 IZ5  C29   C27  C20   121.28  3.000
 IZ5  C6    C27  C20   118.27  3.000
 IZ5  H6    C6   C27   119.44  3.000
 IZ5  H6    C6   C17   119.48  3.000
 IZ5  C27   C6   C17   121.08  3.000
 IZ5  H302  C30  H301  106.59  3.000
 IZ5  H302  C30  C29   109.40  3.000
 IZ5  H301  C30  C29   109.42  3.000
 IZ5  H302  C30  C5    109.33  3.000
 IZ5  H301  C30  C5    109.07  3.000
 IZ5  C29   C30  C5    112.84  3.000
 IZ5  H292  C29  H291  106.34  3.000
 IZ5  H292  C29  C30   109.34  3.000
 IZ5  H291  C29  C30   108.94  3.000
 IZ5  H292  C29  C27   110.12  3.000
 IZ5  H291  C29  C27   109.67  3.000
 IZ5  C30   C29  C27   112.25  3.000
 IZ5  H5C2  C5   H5C1  106.20  3.000
 IZ5  H5C2  C5   C30   110.00  3.000
 IZ5  H5C1  C5   C30   108.71  3.000
 IZ5  H5C2  C5   C23   109.42  3.000
 IZ5  H5C1  C5   C23   109.47  3.000
 IZ5  C30   C5   C23   112.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IZ5  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 IZ5  CONST_02  C14  C15  C16  C11    0.00   0.0  0
 IZ5  CONST_03  C15  C16  C11  C12    0.00   0.0  0
 IZ5  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 IZ5  CONST_05  C16  C11  C12  C13    0.00   0.0  0
 IZ5  CONST_06  C16  C15  C14  C13    0.00   0.0  0
 IZ5  CONST_07  C25  N13  C4   C23    0.00   0.0  0
 IZ5  CONST_08  N13  C25  N11  C23    0.00   0.0  0
 IZ5  CONST_09  C25  N11  C23  C4     0.00   0.0  0
 IZ5  CONST_10  N11  C25  N13  C4     0.00   0.0  0
 IZ5  CONST_11  N13  C4   C23  N11    0.00   0.0  0
 IZ5  CONST_12  C9   C10  C26  C24    0.00   0.0  0
 IZ5  CONST_13  C9   C8   C7   C24    0.00   0.0  0
 IZ5  CONST_14  C8   C7   C24  C26    0.00   0.0  0
 IZ5  CONST_15  C8   C9   C10  C26    0.00   0.0  0
 IZ5  CONST_16  C10  C26  C24  C7     0.00   0.0  0
 IZ5  CONST_17  C10  C9   C8   C7     0.00   0.0  0
 IZ5  CONST_18  C20  C19  C18  C17    0.00   0.0  0
 IZ5  CONST_19  C20  C27  C6   C17    0.00   0.0  0
 IZ5  CONST_20  C27  C6   C17  C18    0.00   0.0  0
 IZ5  CONST_21  C27  C20  C19  C18    0.00   0.0  0
 IZ5  CONST_22  C6   C17  C18  C19    0.00   0.0  0
 IZ5  CONST_23  C6   C27  C20  C19    0.00   0.0  0
 IZ5  CONST_24  C13  C12  C11  C1   180.00   0.0  0
 IZ5  CONST_25  C15  C16  C11  C1   180.00   0.0  0
 IZ5  CONST_26  S5   N4   C3   C2     0.00   0.0  0
 IZ5  CONST_27  C21  C14  C13  C12  180.00   0.0  0
 IZ5  CONST_28  C21  C14  C15  C16  180.00   0.0  0
 IZ5  CONST_29  C23  N11  C25  C22  180.00   0.0  0
 IZ5  CONST_30  C4   N13  C25  C22  180.00   0.0  0
 IZ5  CONST_31  C24  C7   C8   S1   180.00   0.0  0
 IZ5  CONST_32  C10  C9   C8   S1   180.00   0.0  0
 IZ5  CONST_33  C5   C23  N11  C25  180.00   0.0  0
 IZ5  CONST_34  C5   C23  C4   N13  180.00   0.0  0
 IZ5  CONST_35  F1   C10  C26  C24  180.00   0.0  0
 IZ5  CONST_36  F1   C10  C9   C8   180.00   0.0  0
 IZ5  CONST_37  C29  C27  C6   C17  180.00   0.0  0
 IZ5  CONST_38  C29  C27  C20  C19  180.00   0.0  0
 IZ5  CONST_39  O9   C3   N4   S5   180.00   0.0  0
 IZ5  CONST_40  H12  C12  C11  C1     0.00   0.0  0
 IZ5  CONST_41  H16  C16  C11  C1     0.00   0.0  0
 IZ5  CONST_42  H13  C13  C12  C11  180.00   0.0  0
 IZ5  CONST_43  H15  C15  C16  C11  180.00   0.0  0
 IZ5  CONST_44  HB   N13  C4   C23  180.00   0.0  0
 IZ5  CONST_45  HA   C4   C23  N11  180.00   0.0  0
 IZ5  CONST_46  H7   C7   C24  C26  180.00   0.0  0
 IZ5  CONST_47  H9   C9   C10  C26  180.00   0.0  0
 IZ5  CONST_48  H26  C26  C24  C7   180.00   0.0  0
 IZ5  CONST_49  H24  C24  C7   C8   180.00   0.0  0
 IZ5  CONST_50  H19  C19  C18  C17  180.00   0.0  0
 IZ5  CONST_51  H6   C6   C17  C18  180.00   0.0  0
 IZ5  CONST_52  H20  C20  C19  C18  180.00   0.0  0
 IZ5  CONST_53  H17  C17  C18  C19  180.00   0.0  0
 IZ5  CONST_54  H18  C18  C19  C20  180.00   0.0  0
 IZ5  CONST_55  H4   N4   C3   C2   180.00   0.0  0
 IZ5  Var_01    N4   C3   C2   C1    19.75  30.0  1
 IZ5  Var_02    C3   N4   S5   C1   -21.81  30.0  1
 IZ5  Var_03    C22  C21  C14  C13  -92.50  30.0  2
 IZ5  Var_04    C7   C8   S1   N45  -92.48  30.0  2
 IZ5  Var_05    C30  C5   C23  C4   125.50  30.0  2
 IZ5  Var_06    C30  C29  C27  C20   95.83  30.0  2
 IZ5  Var_07    C8   S1   N45  C22   67.75  30.0  3
 IZ5  Var_08    C29  C30  C5   C23  -62.90  30.0  3
 IZ5  Var_09    C27  C29  C30  C5   176.51  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IZ5  chir_01  C1   C2   S5   C11  positiv
 IZ5  chir_02  C22  N45  C21  C25  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IZ5  plan-1  C22  0.020
 IZ5  plan-1  C23  0.020
 IZ5  plan-1  C4   0.020
 IZ5  plan-1  N11  0.020
 IZ5  plan-1  C25  0.020
 IZ5  plan-1  N13  0.020
 IZ5  plan-1  HA   0.020
 IZ5  plan-1  HB   0.020
 IZ5  plan-1  C5   0.020
 IZ5  plan-2  C1   0.020
 IZ5  plan-2  C11  0.020
 IZ5  plan-2  C12  0.020
 IZ5  plan-2  C13  0.020
 IZ5  plan-2  C14  0.020
 IZ5  plan-2  C15  0.020
 IZ5  plan-2  C16  0.020
 IZ5  plan-2  C21  0.020
 IZ5  plan-2  H12  0.020
 IZ5  plan-2  H16  0.020
 IZ5  plan-2  H13  0.020
 IZ5  plan-2  H15  0.020
 IZ5  plan-3  S1   0.020
 IZ5  plan-3  C24  0.020
 IZ5  plan-3  C26  0.020
 IZ5  plan-3  C7   0.020
 IZ5  plan-3  C8   0.020
 IZ5  plan-3  C9   0.020
 IZ5  plan-3  C10  0.020
 IZ5  plan-3  F1   0.020
 IZ5  plan-3  H24  0.020
 IZ5  plan-3  H26  0.020
 IZ5  plan-3  H7   0.020
 IZ5  plan-3  H9   0.020
 IZ5  plan-4  C17  0.020
 IZ5  plan-4  C18  0.020
 IZ5  plan-4  C19  0.020
 IZ5  plan-4  C20  0.020
 IZ5  plan-4  C27  0.020
 IZ5  plan-4  C6   0.020
 IZ5  plan-4  C29  0.020
 IZ5  plan-4  H18  0.020
 IZ5  plan-4  H6   0.020
 IZ5  plan-4  H19  0.020
 IZ5  plan-4  H20  0.020
 IZ5  plan-4  H17  0.020
 IZ5  plan-5  C2   0.020
 IZ5  plan-5  C3   0.020
 IZ5  plan-5  N4   0.020
 IZ5  plan-5  S5   0.020
 IZ5  plan-5  O9   0.020
 IZ5  plan-5  H4   0.020

